(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

C26H26N2O8 — CID 123490119

IUPAC(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCOc1c2c(c(O)c3ccccc13)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H26N2O8/c1-28(2)18-14-9-10-8-13-16(19(29)11-6-4-5-7-12(11)22(13)36-3)20(30)15(10)23(32)26(14,35)24(33)17(21(18)31)25(27)34/h4-7,10,14-15,17-18,29,35H,8-9H2,1-3H3,(H2,27,34)/t10-,14-,15?,17?,18-,26-/m0/s1
InChIKeyDRXLVSGFGXKPPR-HJCYOAAESA-N
MW494.50 g/mol
LogP0.03
Rot. Bonds3

About (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (PubChem CID 123490119) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
PubChem CID123490119
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCOc1c2c(c(O)c3ccccc13)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H26N2O8/c1-28(2)18-14-9-10-8-13-16(19(29)11-6-4-5-7-12(11)22(13)36-3)20(30)15(10)23(32)26(14,35)24(33)17(21(18)31)25(27)34/h4-7,10,14-15,17-18,29,35H,8-9H2,1-3H3,(H2,27,34)/t10-,14-,15?,17?,18-,26-/m0/s1
InChIKeyDRXLVSGFGXKPPR-HJCYOAAESA-N
XLogP0.03
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123844435
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(1S)-1-(dimethylamino)ethyl]-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123210776
(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123370787
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123163463
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4S,4aS,5aR,12aS)-8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123485019
(4S,4aS,5aR,12aS)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253348
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (CID 123490119) is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is COc1c2c(c(O)c3ccccc13)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The InChIKey is DRXLVSGFGXKPPR-HJCYOAAESA-N. The full InChI is InChI=1S/C26H26N2O8/c1-28(2)18-14-9-10-8-13-16(19(29)11-6-4-5-7-12(11)22(13)36-3)20(30)15(10)23(32)26(14,35)24(33)17(21(18)31)25(27)34/h4-7,10,14-15,17-18,29,35H,8-9H2,1-3H3,(H2,27,34)/t10-,14-,15?,17?,18-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 123490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).